Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Re EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_001 hcp [2.754272403940558, 4.497708001522109] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 18:55:09 -1993.518017 2.677338 MDMin: 1 18:55:09 -1994.023626 1.540103 MDMin: 2 18:55:09 -1994.477981 0.510933 MDMin: 3 18:55:10 -1994.609869 0.600147 MDMin: 4 18:55:10 -1994.654995 1.263712 MDMin: 5 18:55:11 -1994.667764 0.794409 MDMin: 6 18:55:11 -1994.675797 0.683833 MDMin: 7 18:55:11 -1994.682070 0.635277 MDMin: 8 18:55:11 -1994.687485 0.655226 MDMin: 9 18:55:12 -1994.691340 0.564080 MDMin: 10 18:55:12 -1994.694398 0.300082 MDMin: 11 18:55:12 -1994.697726 0.329161 MDMin: 12 18:55:13 -1994.700897 0.357921 MDMin: 13 18:55:13 -1994.703094 0.306847 MDMin: 14 18:55:14 -1994.704807 0.169517 MDMin: 15 18:55:14 -1994.706754 0.203272 MDMin: 16 18:55:14 -1994.708593 0.252600 MDMin: 17 18:55:14 -1994.709766 0.199410 MDMin: 18 18:55:15 -1994.710695 0.105524 MDMin: 19 18:55:15 -1994.711850 0.137213 MDMin: 20 18:55:15 -1994.712973 0.196668 MDMin: 21 18:55:15 -1994.713635 0.147237 MDMin: 22 18:55:15 -1994.714146 0.066365 MDMin: 23 18:55:16 -1994.714858 0.091894 MDMin: 24 18:55:16 -1994.715604 0.157147 MDMin: 25 18:55:16 -1994.716019 0.127738 MDMin: 26 18:55:16 -1994.716290 0.034354 MDMin: 27 18:55:16 -1994.716747 0.051128 MDMin: 28 18:55:17 -1994.717309 0.114360 MDMin: 29 18:55:17 -1994.717638 0.149858 MDMin: 30 18:55:17 -1994.717765 0.013672 MDMin: 31 18:55:17 -1994.718083 0.012025 MDMin: 32 18:55:17 -1994.718537 0.024583 MDMin: 33 18:55:17 -1994.719034 0.107576 MDMin: 34 18:55:17 -1994.719213 0.160438 MDMin: 35 18:55:17 -1994.719263 0.039909 MDMin: 36 18:55:17 -1994.719446 0.071448 MDMin: 37 18:55:18 -1994.719556 0.064648 MDMin: 38 18:55:18 -1994.719626 0.017721 MDMin: 39 18:55:18 -1994.719746 0.025690 MDMin: 40 18:55:18 -1994.719901 0.056249 MDMin: 41 18:55:18 -1994.720005 0.081721 MDMin: 42 18:55:18 -1994.720048 0.006154 MDMin: 43 18:55:18 -1994.720142 0.008673 MDMin: 44 18:55:19 -1994.720283 0.022334 MDMin: 45 18:55:19 -1994.720431 0.084060 MDMin: 46 18:55:19 -1994.720477 0.050694 MDMin: 47 18:55:19 -1994.720499 0.011672 MDMin: 48 18:55:19 -1994.720566 0.018895 MDMin: 49 18:55:19 -1994.720652 0.043169 MDMin: 50 18:55:19 -1994.720707 0.060934 MDMin: 51 18:55:19 -1994.720730 0.003352 MDMin: 52 18:55:19 -1994.720784 0.003496 MDMin: 53 18:55:19 -1994.720866 0.006924 MDMin: 54 18:55:20 -1994.720967 0.033470 MDMin: 55 18:55:20 -1994.721029 0.091288 MDMin: 56 18:55:20 -1994.721041 0.022338 MDMin: 57 18:55:20 -1994.721086 0.047095 MDMin: 58 18:55:20 -1994.721105 0.017209 MDMin: 59 18:55:20 -1994.721127 0.011238 MDMin: 60 18:55:20 -1994.721162 0.016819 MDMin: 61 18:55:20 -1994.721199 0.036183 MDMin: 62 18:55:21 -1994.721220 0.027089 MDMin: 63 18:55:21 -1994.721234 0.007281 MDMin: 64 18:55:21 -1994.721260 0.008782 MDMin: 65 18:55:21 -1994.721296 0.023473 MDMin: 66 18:55:21 -1994.721323 0.042617 MDMin: 67 18:55:21 -1994.721333 0.004226 MDMin: 68 18:55:21 -1994.721353 0.004316 MDMin: 69 18:55:22 -1994.721384 0.012651 MDMin: 70 18:55:22 -1994.721417 0.038727 MDMin: 71 18:55:22 -1994.721428 0.022389 MDMin: 72 18:55:22 -1994.721434 0.003712 MDMin: 73 18:55:22 -1994.721451 0.004180 MDMin: 74 18:55:22 -1994.721475 0.012897 MDMin: 75 18:55:22 -1994.721499 0.037475 MDMin: 76 18:55:22 -1994.721506 0.012532 MDMin: 77 18:55:22 -1994.721513 0.003260 MDMin: 78 18:55:22 -1994.721527 0.005867 MDMin: 79 18:55:23 -1994.721545 0.014845 MDMin: 80 18:55:23 -1994.721560 0.034155 MDMin: 81 18:55:23 -1994.721564 0.001490 MDMin: 82 18:55:23 -1994.721574 0.002030 MDMin: 83 18:55:23 -1994.721590 0.003277 MDMin: 84 18:55:23 -1994.721609 0.014979 MDMin: 85 18:55:23 -1994.721621 0.041258 MDMin: 86 18:55:23 -1994.721624 0.010124 MDMin: 87 18:55:23 -1994.721633 0.021335 MDMin: 88 18:55:24 -1994.721637 0.008481 MDMin: 89 18:55:24 -1994.721641 0.005188 MDMin: 90 18:55:24 -1994.721647 0.007331 MDMin: 91 18:55:24 -1994.721655 0.016113 MDMin: 92 18:55:24 -1994.721659 0.013512 MDMin: 93 18:55:24 -1994.721662 0.003149 MDMin: 94 18:55:24 -1994.721667 0.003564 MDMin: 95 18:55:25 -1994.721675 0.009726 MDMin: 96 18:55:25 -1994.721681 0.020612 MDMin: 97 18:55:25 -1994.721683 0.003236 MDMin: 98 18:55:25 -1994.721687 0.002986 MDMin: 99 18:55:25 -1994.721692 0.007345 MDMin: 100 18:55:26 -1994.721698 0.017121 MDMin: 101 18:55:26 -1994.721700 0.006950 MDMin: 102 18:55:26 -1994.721702 0.002596 MDMin: 103 18:55:26 -1994.721705 0.004441 MDMin: 104 18:55:26 -1994.721710 0.010087 MDMin: 105 18:55:27 -1994.721713 0.014508 MDMin: 106 18:55:27 -1994.721714 0.001183 MDMin: 107 18:55:27 -1994.721717 0.001118 MDMin: 108 18:55:27 -1994.721721 0.001386 MDMin: 109 18:55:27 -1994.721727 0.003073 MDMin: 110 18:55:27 -1994.721732 0.017600 MDMin: 111 18:55:27 -1994.721733 0.010963 MDMin: 112 18:55:27 -1994.721734 0.002759 MDMin: 113 18:55:28 -1994.721736 0.004518 MDMin: 114 18:55:28 -1994.721738 0.008480 MDMin: 115 18:55:28 -1994.721739 0.007543 MDMin: 116 18:55:28 -1994.721740 0.001839 MDMin: 117 18:55:28 -1994.721741 0.002663 MDMin: 118 18:55:28 -1994.721743 0.005622 MDMin: 119 18:55:28 -1994.721745 0.010907 MDMin: 120 18:55:29 -1994.721745 0.001365 MDMin: 121 18:55:29 -1994.721746 0.001799 MDMin: 122 18:55:29 -1994.721748 0.003515 MDMin: 123 18:55:29 -1994.721750 0.010214 MDMin: 124 18:55:29 -1994.721750 0.004121 MDMin: 125 18:55:29 -1994.721751 0.001302 MDMin: 126 18:55:29 -1994.721752 0.001391 MDMin: 127 18:55:29 -1994.721753 0.003629 MDMin: 128 18:55:30 -1994.721754 0.009839 MDMin: 129 18:55:30 -1994.721755 0.002686 MDMin: 130 18:55:30 -1994.721755 0.001446 MDMin: 131 18:55:30 -1994.721756 0.002482 MDMin: 132 18:55:30 -1994.721757 0.005528 MDMin: 133 18:55:30 -1994.721757 0.006467 MDMin: 134 18:55:30 -1994.721757 0.000959 Optimization terminated successfully. Current function value: 1994.721652 Iterations: 15 Function evaluations: 30 Formation Energy: 2.7820718480033975 Migration Energy: 1.850937294042069 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:55:31 -3454.887093 2.702513 MDMin: 1 18:55:31 -3455.400824 1.549047 MDMin: 2 18:55:32 -3455.857398 0.511437 MDMin: 3 18:55:32 -3455.988421 0.593556 MDMin: 4 18:55:32 -3456.034959 1.203810 MDMin: 5 18:55:32 -3456.048282 0.798827 MDMin: 6 18:55:32 -3456.056273 0.690279 MDMin: 7 18:55:32 -3456.062732 0.635066 MDMin: 8 18:55:32 -3456.068449 0.676519 MDMin: 9 18:55:32 -3456.072533 0.597134 MDMin: 10 18:55:32 -3456.075769 0.317004 MDMin: 11 18:55:33 -3456.079366 0.341202 MDMin: 12 18:55:33 -3456.082912 0.382407 MDMin: 13 18:55:33 -3456.085454 0.335113 MDMin: 14 18:55:33 -3456.087445 0.188152 MDMin: 15 18:55:33 -3456.089741 0.217313 MDMin: 16 18:55:33 -3456.092006 0.275523 MDMin: 17 18:55:33 -3456.093538 0.231079 MDMin: 18 18:55:33 -3456.094734 0.124691 MDMin: 19 18:55:33 -3456.096219 0.152322 MDMin: 20 18:55:33 -3456.097730 0.219238 MDMin: 21 18:55:34 -3456.098697 0.181571 MDMin: 22 18:55:34 -3456.099414 0.083640 MDMin: 23 18:55:34 -3456.100397 0.106602 MDMin: 24 18:55:34 -3456.101465 0.179236 MDMin: 25 18:55:34 -3456.102116 0.160710 MDMin: 26 18:55:34 -3456.102531 0.048710 MDMin: 27 18:55:34 -3456.103198 0.065699 MDMin: 28 18:55:34 -3456.104016 0.139150 MDMin: 29 18:55:34 -3456.104518 0.171945 MDMin: 30 18:55:34 -3456.104735 0.019151 MDMin: 31 18:55:35 -3456.105210 0.017206 MDMin: 32 18:55:35 -3456.105898 0.042790 MDMin: 33 18:55:35 -3456.106603 0.177538 MDMin: 34 18:55:35 -3456.106794 0.115776 MDMin: 35 18:55:35 -3456.106877 0.027493 MDMin: 36 18:55:35 -3456.107140 0.043580 MDMin: 37 18:55:35 -3456.107440 0.094825 MDMin: 38 18:55:35 -3456.107600 0.086578 MDMin: 39 18:55:35 -3456.107684 0.009973 MDMin: 40 18:55:35 -3456.107869 0.010000 MDMin: 41 18:55:36 -3456.108138 0.028534 MDMin: 42 18:55:36 -3456.108414 0.109265 MDMin: 43 18:55:36 -3456.108493 0.063446 MDMin: 44 18:55:36 -3456.108529 0.015307 MDMin: 45 18:55:36 -3456.108642 0.023215 MDMin: 46 18:55:36 -3456.108784 0.053958 MDMin: 47 18:55:36 -3456.108873 0.071985 MDMin: 48 18:55:36 -3456.108910 0.005549 MDMin: 49 18:55:36 -3456.108996 0.005136 MDMin: 50 18:55:36 -3456.109126 0.004689 MDMin: 51 18:55:37 -3456.109287 0.020894 MDMin: 52 18:55:37 -3456.109431 0.105108 MDMin: 53 18:55:37 -3456.109454 0.010442 MDMin: 54 18:55:37 -3456.109488 0.006051 MDMin: 55 18:55:37 -3456.109546 0.012933 MDMin: 56 18:55:37 -3456.109618 0.037525 MDMin: 57 18:55:37 -3456.109658 0.052193 MDMin: 58 18:55:37 -3456.109670 0.010257 MDMin: 59 18:55:37 -3456.109711 0.015824 MDMin: 60 18:55:37 -3456.109757 0.035571 MDMin: 61 18:55:38 -3456.109783 0.030782 MDMin: 62 18:55:38 -3456.109798 0.005069 MDMin: 63 18:55:38 -3456.109829 0.006231 MDMin: 64 18:55:38 -3456.109873 0.017939 MDMin: 65 18:55:38 -3456.109915 0.047663 MDMin: 66 18:55:38 -3456.109928 0.012247 MDMin: 67 18:55:38 -3456.109944 0.006682 MDMin: 68 18:55:38 -3456.109972 0.012635 MDMin: 69 18:55:38 -3456.110004 0.029422 MDMin: 70 18:55:38 -3456.110021 0.028336 MDMin: 71 18:55:39 -3456.110030 0.001628 MDMin: 72 18:55:39 -3456.110051 0.002159 MDMin: 73 18:55:39 -3456.110083 0.004223 MDMin: 74 18:55:39 -3456.110123 0.019316 MDMin: 75 18:55:39 -3456.110150 0.056903 MDMin: 76 18:55:39 -3456.110154 0.013718 MDMin: 77 18:55:39 -3456.110173 0.028605 MDMin: 78 18:55:39 -3456.110182 0.012750 MDMin: 79 18:55:39 -3456.110191 0.006867 MDMin: 80 18:55:39 -3456.110205 0.009690 MDMin: 81 18:55:40 -3456.110222 0.021444 MDMin: 82 18:55:40 -3456.110233 0.020861 MDMin: 83 18:55:40 -3456.110239 0.003968 MDMin: 84 18:55:40 -3456.110250 0.004703 MDMin: 85 18:55:40 -3456.110267 0.012622 MDMin: 86 18:55:40 -3456.110283 0.029721 MDMin: 87 18:55:40 -3456.110288 0.007047 MDMin: 88 18:55:40 -3456.110295 0.005029 MDMin: 89 18:55:40 -3456.110307 0.009987 MDMin: 90 18:55:40 -3456.110320 0.021354 MDMin: 91 18:55:41 -3456.110326 0.014215 MDMin: 92 18:55:41 -3456.110330 0.003288 MDMin: 93 18:55:41 -3456.110339 0.005054 MDMin: 94 18:55:41 -3456.110351 0.011963 MDMin: 95 18:55:41 -3456.110361 0.025534 MDMin: 96 18:55:41 -3456.110364 0.002781 MDMin: 97 18:55:41 -3456.110371 0.003652 MDMin: 98 18:55:41 -3456.110381 0.007932 MDMin: 99 18:55:41 -3456.110392 0.022611 MDMin: 100 18:55:41 -3456.110396 0.010159 MDMin: 101 18:55:42 -3456.110399 0.002218 MDMin: 102 18:55:42 -3456.110405 0.002651 MDMin: 103 18:55:42 -3456.110415 0.007669 MDMin: 104 18:55:42 -3456.110424 0.022584 MDMin: 105 18:55:42 -3456.110427 0.008470 MDMin: 106 18:55:42 -3456.110429 0.001739 MDMin: 107 18:55:42 -3456.110435 0.002882 MDMin: 108 18:55:42 -3456.110442 0.007044 MDMin: 109 18:55:42 -3456.110450 0.021416 MDMin: 110 18:55:43 -3456.110452 0.005785 MDMin: 111 18:55:43 -3456.110455 0.002908 MDMin: 112 18:55:43 -3456.110459 0.004185 MDMin: 113 18:55:43 -3456.110465 0.011300 MDMin: 114 18:55:43 -3456.110469 0.016002 MDMin: 115 18:55:43 -3456.110470 0.001054 MDMin: 116 18:55:43 -3456.110474 0.001299 MDMin: 117 18:55:43 -3456.110480 0.001979 MDMin: 118 18:55:43 -3456.110487 0.008713 MDMin: 119 18:55:43 -3456.110492 0.025490 MDMin: 120 18:55:44 -3456.110493 0.006025 MDMin: 121 18:55:44 -3456.110497 0.012749 MDMin: 122 18:55:44 -3456.110498 0.006248 MDMin: 123 18:55:44 -3456.110500 0.003086 MDMin: 124 18:55:44 -3456.110502 0.004066 MDMin: 125 18:55:44 -3456.110506 0.009315 MDMin: 126 18:55:44 -3456.110508 0.010391 MDMin: 127 18:55:44 -3456.110509 0.001771 MDMin: 128 18:55:44 -3456.110511 0.001902 MDMin: 129 18:55:44 -3456.110514 0.005069 MDMin: 130 18:55:45 -3456.110517 0.013417 MDMin: 131 18:55:45 -3456.110518 0.005093 MDMin: 132 18:55:45 -3456.110519 0.001610 MDMin: 133 18:55:45 -3456.110521 0.002661 MDMin: 134 18:55:45 -3456.110524 0.006299 MDMin: 135 18:55:45 -3456.110526 0.012652 MDMin: 136 18:55:45 -3456.110527 0.000930 Optimization terminated successfully. Current function value: 3456.110542 Iterations: 14 Function evaluations: 28 Formation Energy: 2.777975544207038 Migration Energy: 1.841839506067572 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 18:55:47 -5494.385552 2.717098 MDMin: 1 18:55:47 -5494.904026 1.554144 MDMin: 2 18:55:47 -5495.361709 0.513356 MDMin: 3 18:55:47 -5495.492135 0.588976 MDMin: 4 18:55:47 -5495.539148 1.183804 MDMin: 5 18:55:47 -5495.552534 0.793694 MDMin: 6 18:55:47 -5495.560427 0.692868 MDMin: 7 18:55:47 -5495.566839 0.633966 MDMin: 8 18:55:48 -5495.572521 0.678955 MDMin: 9 18:55:48 -5495.576562 0.603184 MDMin: 10 18:55:48 -5495.579759 0.319749 MDMin: 11 18:55:48 -5495.583330 0.342602 MDMin: 12 18:55:48 -5495.586871 0.389501 MDMin: 13 18:55:48 -5495.589418 0.341012 MDMin: 14 18:55:48 -5495.591418 0.192579 MDMin: 15 18:55:48 -5495.593744 0.220546 MDMin: 16 18:55:48 -5495.596071 0.283325 MDMin: 17 18:55:49 -5495.597670 0.240023 MDMin: 18 18:55:49 -5495.598926 0.130956 MDMin: 19 18:55:49 -5495.600494 0.157525 MDMin: 20 18:55:49 -5495.602124 0.228201 MDMin: 21 18:55:49 -5495.603202 0.194779 MDMin: 22 18:55:49 -5495.604004 0.091953 MDMin: 23 18:55:49 -5495.605098 0.113830 MDMin: 24 18:55:49 -5495.606313 0.189383 MDMin: 25 18:55:50 -5495.607094 0.176981 MDMin: 26 18:55:50 -5495.607599 0.059417 MDMin: 27 18:55:50 -5495.608384 0.076114 MDMin: 28 18:55:50 -5495.609349 0.152933 MDMin: 29 18:55:50 -5495.609975 0.183681 MDMin: 30 18:55:50 -5495.610275 0.024708 MDMin: 31 18:55:50 -5495.610859 0.035569 MDMin: 32 18:55:50 -5495.611685 0.093673 MDMin: 33 18:55:50 -5495.612346 0.223096 MDMin: 34 18:55:51 -5495.612536 0.016505 MDMin: 35 18:55:51 -5495.612918 0.020691 MDMin: 36 18:55:51 -5495.613488 0.055566 MDMin: 37 18:55:51 -5495.614041 0.175453 MDMin: 38 18:55:51 -5495.614203 0.063975 MDMin: 39 18:55:51 -5495.614324 0.012116 MDMin: 40 18:55:51 -5495.614601 0.011389 MDMin: 41 18:55:51 -5495.615007 0.022085 MDMin: 42 18:55:52 -5495.615469 0.097399 MDMin: 43 18:55:52 -5495.615656 0.150939 MDMin: 44 18:55:52 -5495.615707 0.038558 MDMin: 45 18:55:52 -5495.615893 0.070103 MDMin: 46 18:55:52 -5495.616006 0.060015 MDMin: 47 18:55:52 -5495.616081 0.018745 MDMin: 48 18:55:52 -5495.616207 0.024982 MDMin: 49 18:55:53 -5495.616369 0.054724 MDMin: 50 18:55:53 -5495.616479 0.075776 MDMin: 51 18:55:53 -5495.616527 0.007182 MDMin: 52 18:55:53 -5495.616625 0.010362 MDMin: 53 18:55:53 -5495.616771 0.028130 MDMin: 54 18:55:53 -5495.616911 0.085937 MDMin: 55 18:55:53 -5495.616953 0.028495 MDMin: 56 18:55:53 -5495.616990 0.006460 MDMin: 57 18:55:53 -5495.617066 0.009690 MDMin: 58 18:55:54 -5495.617173 0.029200 MDMin: 59 18:55:54 -5495.617263 0.078097 MDMin: 60 18:55:54 -5495.617288 0.007345 MDMin: 61 18:55:54 -5495.617335 0.007744 MDMin: 62 18:55:54 -5495.617407 0.019851 MDMin: 63 18:55:54 -5495.617481 0.056315 MDMin: 64 18:55:54 -5495.617507 0.027521 MDMin: 65 18:55:54 -5495.617525 0.003214 MDMin: 66 18:55:55 -5495.617567 0.003187 MDMin: 67 18:55:55 -5495.617630 0.008686 MDMin: 68 18:55:55 -5495.617704 0.038040 MDMin: 69 18:55:55 -5495.617737 0.062874 MDMin: 70 18:55:55 -5495.617746 0.015536 MDMin: 71 18:55:55 -5495.617780 0.028952 MDMin: 72 18:55:55 -5495.617802 0.027906 MDMin: 73 18:55:55 -5495.617816 0.009169 MDMin: 74 18:55:55 -5495.617839 0.010794 MDMin: 75 18:55:56 -5495.617871 0.023243 MDMin: 76 18:55:56 -5495.617894 0.033466 MDMin: 77 18:55:56 -5495.617905 0.006717 MDMin: 78 18:55:56 -5495.617924 0.007390 MDMin: 79 18:55:56 -5495.617952 0.017594 MDMin: 80 18:55:56 -5495.617976 0.035612 MDMin: 81 18:55:56 -5495.617986 0.008874 MDMin: 82 18:55:56 -5495.618000 0.007188 MDMin: 83 18:55:57 -5495.618021 0.014388 MDMin: 84 18:55:57 -5495.618042 0.028752 MDMin: 85 18:55:57 -5495.618051 0.014498 MDMin: 86 18:55:57 -5495.618061 0.006302 MDMin: 87 18:55:57 -5495.618076 0.009903 MDMin: 88 18:55:57 -5495.618095 0.021059 MDMin: 89 18:55:57 -5495.618107 0.023634 MDMin: 90 18:55:57 -5495.618113 0.003021 MDMin: 91 18:55:57 -5495.618126 0.004477 MDMin: 92 18:55:58 -5495.618145 0.011090 MDMin: 93 18:55:58 -5495.618164 0.031340 MDMin: 94 18:55:58 -5495.618170 0.010249 MDMin: 95 18:55:58 -5495.618176 0.004104 MDMin: 96 18:55:58 -5495.618188 0.006026 MDMin: 97 18:55:58 -5495.618203 0.016374 MDMin: 98 18:55:58 -5495.618214 0.026369 MDMin: 99 18:55:58 -5495.618218 0.001031 MDMin: 100 18:55:59 -5495.618228 0.001009 MDMin: 101 18:55:59 -5495.618243 0.001001 MDMin: 102 18:55:59 -5495.618263 0.001259 MDMin: 103 18:55:59 -5495.618287 0.004783 MDMin: 104 18:55:59 -5495.618311 0.038753 MDMin: 105 18:55:59 -5495.618315 0.028493 MDMin: 106 18:55:59 -5495.618317 0.006321 MDMin: 107 18:55:59 -5495.618324 0.011814 MDMin: 108 18:55:59 -5495.618331 0.019129 MDMin: 109 18:56:00 -5495.618334 0.008604 MDMin: 110 18:56:00 -5495.618338 0.005641 MDMin: 111 18:56:00 -5495.618344 0.009090 MDMin: 112 18:56:00 -5495.618350 0.015484 MDMin: 113 18:56:00 -5495.618354 0.010894 MDMin: 114 18:56:00 -5495.618357 0.004833 MDMin: 115 18:56:00 -5495.618362 0.006771 MDMin: 116 18:56:00 -5495.618368 0.012645 MDMin: 117 18:56:00 -5495.618372 0.014099 MDMin: 118 18:56:01 -5495.618375 0.003670 MDMin: 119 18:56:01 -5495.618379 0.004756 MDMin: 120 18:56:01 -5495.618385 0.009845 MDMin: 121 18:56:01 -5495.618390 0.017028 MDMin: 122 18:56:01 -5495.618392 0.003610 MDMin: 123 18:56:01 -5495.618395 0.004053 MDMin: 124 18:56:01 -5495.618401 0.008001 MDMin: 125 18:56:01 -5495.618405 0.016210 MDMin: 126 18:56:02 -5495.618408 0.005611 MDMin: 127 18:56:02 -5495.618410 0.004058 MDMin: 128 18:56:02 -5495.618414 0.006342 MDMin: 129 18:56:02 -5495.618418 0.012932 MDMin: 130 18:56:02 -5495.618421 0.009111 MDMin: 131 18:56:02 -5495.618423 0.003234 MDMin: 132 18:56:02 -5495.618426 0.004038 MDMin: 133 18:56:02 -5495.618430 0.009480 MDMin: 134 18:56:02 -5495.618433 0.013886 MDMin: 135 18:56:03 -5495.618435 0.002247 MDMin: 136 18:56:03 -5495.618438 0.002443 MDMin: 137 18:56:03 -5495.618442 0.006289 MDMin: 138 18:56:03 -5495.618446 0.015267 MDMin: 139 18:56:03 -5495.618447 0.005490 MDMin: 140 18:56:03 -5495.618449 0.002419 MDMin: 141 18:56:03 -5495.618452 0.004140 MDMin: 142 18:56:03 -5495.618455 0.009451 MDMin: 143 18:56:04 -5495.618457 0.012001 MDMin: 144 18:56:04 -5495.618458 0.000897 Optimization terminated successfully. Current function value: 5495.618490 Iterations: 14 Function evaluations: 29 Formation Energy: 2.7757481799017114 Migration Energy: 1.8384648615210608 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.850937294042069, 2.7820718480033975] [6, 1.841839506067572, 2.777975544207038] [7, 1.8384648615210608, 2.7757481799017114] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.850937294042069, 1.841839506067572] Fitting Results: (array([1.82934254, 2.69934368]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.841839506067572, 1.8384648615210608] Fitting Results: (array([1.83272531, 1.96866665]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.850937294042069, 1.841839506067572, 1.8384648615210608] Fitting Results: (array([1.83085903, 2.48725445]), array([4.43841239e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.7820718480033975, 2.777975544207038] Fitting Results: (array([2.77234875, 1.21538684]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.777975544207038, 2.7757481799017114] Fitting Results: (array([2.77195991, 1.29937769]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.7820718480033975, 2.777975544207038, 2.7757481799017114] Fitting Results: (array([2.77217443, 1.23976636]), array([5.86463098e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.8327253085915618, 0.0018663407333167432] Vacancy Formation Energy: [2.7719599067524947, 0.0002147954577381472] FIRE Uncertainty: 1.0724242883952684e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.8327253085915618 "source-unit" "eV" "source-std-uncert-value" 0.0018663407333167432 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "host-b" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "host-c" { "source-value" 4.497708001522109 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.7719599067524947 "source-unit" "eV" "source-std-uncert-value" 0.0002147954577381472 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "host-b" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "host-c" { "source-value" 4.497708001522109 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" -16.059073584627157 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.497708001522109 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Re" ] } } ]